Previtamin D3 , CAS No.1173-13-3

CAS: 1173-13-3 Cat. No.: P346240 分子式: C₂₇H₄₄O 分子量: 384.64 EC番号: 214-634-2 PubChem CID: 5281058

Synonyms

DB15614 | (6Z)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-ol | DTXSID90862573 | EINECS 214-634-2 | (6Z)-tacalciol | 3-CYCLOHEXEN-1-OL, 3-((1Z)-2-((1R,3AR,7AR)-1-((1R)-1,5-DIMETHYLHEXYL)-2,3,3A,6,7,7A-HEXAHYDRO-7A-METHYL-1H-INDEN-4-YL)ETHENYL)-4-METHYL-, (1S

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

DB15614 | (6Z)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-ol | DTXSID90862573 | EINECS 214-634-2 | (6Z)-tacalciol | 3-CYCLOHEXEN-1-OL, 3-((1Z)-2-((1R,3AR,7AR)-1-((1R)-1,5-DIMETHYLHEXYL)-2,3,3A,6,7,7A-HEXAHYDRO-7A-METHYL-1H-INDEN-4-YL)ETHENYL)-4-METHYL-, (1S

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

カノニカル・スマイル

CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)CCCC(C)C)C

IUPAC Name

(1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

InChIKey

YUGCAAVRZWBXEQ-WHTXLNIXSA-N

INCHI

1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1

異性体SMILES

CC1=C(C[C@H](CC1)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C

PubChem CID

5281058

UN番号

2811

包装グループ

II

分子量

384.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Vitamin D and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Secondary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
• External Descriptors: Vitamin D3 and derivatives

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 沸点（°C）: 496.0 °C at 760 mmHg (Predicted)
• 分子量: 384.600 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 384.339 Da
• Monoisotopic Mass: 384.339 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 622.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

よくある質問

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1173-13-3, the molecular formula is C27H44O, and the molecular weight is 384.64 g/mol. InChIKey YUGCAAVRZWBXEQ-WHTXLNIXSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.